Data · dataset · 2025
ALCHEMD Enables Automated Free Energy Perturbation-Relative Binding Free Energy Calculations on Standard Personal Computers
Listed in ScienceDB
ALCHEMD represents an integrated, automated, efficient, and user-friendly software for FEP-RBFE calculations, with the capability to complete dozens of pair calculations within a single day on a standard personal computer equipped with commodity GPU (e.g., RTX 4060Ti).
Description
Through a streamlined workflow that encompasses system setup, molecular dynamics simulations with enhanced adaptive sampling, and free energy analysis, ALCHEMD ensures minimal user intervention and near-zero cost per trial.
This makes the software particularly attractive to chemists seeking to refine highly potent ligands or lead compounds without relying on large-scale HPC clusters or extensive computational expertise.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.20506 ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Earth & Environmental Science · Energy · Engineering · Humanities · Life Sciences · Social Science
Related
Provenance · 1 source records, 11 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.20506 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:energy | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license_text | source · scidb cn | connector:scidb_cn@1.0.0 | |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |